subject:"\[gmx\-users\] GPU \+ surface"

Re: [gmx-users] GPU + surface

2013-08-09 Thread Lucio Montero

Hello. ¿Have you removed periodicity?. Because you may only be seeing traversal of water molecules among copies of the periodic system. Lucio Montero Ph. D. student Instituto de Biotecnologia, UNAM Mexico El 08/08/13 07:39, Ondrej Kroutil escribió: Dear GMX users. I have done simulation of

RE: [gmx-users] GPU + surface

2013-08-08 Thread Berk Hess

Aug 2013 14:39:59 +0200 > From: okrou...@gmail.com > To: gmx-users@gromacs.org > Subject: [gmx-users] GPU + surface > > Dear GMX users. > I have done simulation of ions and water near quartz surface > (ClayFF) using GPU (GTX580) and Gromacs (4.6.1, single precision, 64 > b

[gmx-users] GPU + surface

2013-08-08 Thread Ondrej Kroutil

Dear GMX users. I have done simulation of ions and water near quartz surface (ClayFF) using GPU (GTX580) and Gromacs (4.6.1, single precision, 64 bit, SSE4.1, fftw-3.3.3) and have observed strange behavior of water and ions. Its NVT simulation with freezed surface atoms (see .mdp below) and negat